2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid

C14H19F2NO3 — CID 65057290

IUPAC2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H19F2NO3/c1-9(2)17(8-13(18)19)10(3)11-5-4-6-12(7-11)20-14(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,18,19)
InChIKeyQBZMWUCEEKDUOE-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.14
Rot. Bonds7

About 2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid

2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid (PubChem CID 65057290) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
PubChem CID65057290
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Name2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H19F2NO3/c1-9(2)17(8-13(18)19)10(3)11-5-4-6-12(7-11)20-14(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,18,19)
InChIKeyQBZMWUCEEKDUOE-UHFFFAOYSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65056837
3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]butanoic acid
CID 65060709
2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65057333
2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65056740
3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid
CID 65062861
2-[1-[3-(difluoromethoxy)phenyl]ethyl-methylamino]butanoic acid
CID 65067890
2-[propan-2-yl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65057052
(2S)-2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170914332
2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 129188057
1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
3-[3-(difluoromethoxy)phenyl]butanethial
CID 162599895
(2S)-2-amino-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 66512368

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid (CID 65057290) is 2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(C)c1cccc(OC(F)F)c1.
What is the InChIKey of 2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid?
The InChIKey is QBZMWUCEEKDUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-9(2)17(8-13(18)19)10(3)11-5-4-6-12(7-11)20-14(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid?
2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid has a molecular weight of 287.31 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 65057290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).